2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid

C18H23N3O6S — CID 108873601

IUPAC2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOCCCN1C(=O)c2ccc(NC(=O)NC(CCSC)C(=O)O)cc2C1=O
InChIInChI=1S/C18H23N3O6S/c1-27-8-3-7-21-15(22)12-5-4-11(10-13(12)16(21)23)19-18(26)20-14(17(24)25)6-9-28-2/h4-5,10,14H,3,6-9H2,1-2H3,(H,24,25)(H2,19,20,26)
InChIKeyHTCMVJJTEGWRCD-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.65
Rot. Bonds10

About 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid

2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108873601) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108873601
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOCCCN1C(=O)c2ccc(NC(=O)NC(CCSC)C(=O)O)cc2C1=O
InChIInChI=1S/C18H23N3O6S/c1-27-8-3-7-21-15(22)12-5-4-11(10-13(12)16(21)23)19-18(26)20-14(17(24)25)6-9-28-2/h4-5,10,14H,3,6-9H2,1-2H3,(H,24,25)(H2,19,20,26)
InChIKeyHTCMVJJTEGWRCD-UHFFFAOYSA-N
XLogP1.65
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
CID 108873596
2-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108873974
1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873877
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101
1-(2-methoxyphenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873532
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873604
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108873546
1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea
CID 108873707
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]pyrrolidine-1-carboxamide
CID 108873670
2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3326622

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 108873601) is 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid is COCCCN1C(=O)c2ccc(NC(=O)NC(CCSC)C(=O)O)cc2C1=O.
What is the InChIKey of 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is HTCMVJJTEGWRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-27-8-3-7-21-15(22)12-5-4-11(10-13(12)16(21)23)19-18(26)20-14(17(24)25)6-9-28-2/h4-5,10,14H,3,6-9H2,1-2H3,(H,24,25)(H2,19,20,26).
What are the key properties of 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 409.46 g/mol, XLogP of 1.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108873601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).